1-[2-(4-acetylpiperazin-1-yl)ethyl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide

C15H32IN5O — CID 110977398

IUPAC1-[2-(4-acetylpiperazin-1-yl)ethyl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide
SMILESC/N=C(\NCCC(C)C)NCCN1CCN(C(C)=O)CC1.I
InChIInChI=1S/C15H31N5O.HI/c1-13(2)5-6-17-15(16-4)18-7-8-19-9-11-20(12-10-19)14(3)21;/h13H,5-12H2,1-4H3,(H2,16,17,18);1H
InChIKeyMEERHSNRUGSIEP-UHFFFAOYSA-N
MW425.36 g/mol
LogP0.98
Rot. Bonds6

About 1-[2-(4-acetylpiperazin-1-yl)ethyl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide

1-[2-(4-acetylpiperazin-1-yl)ethyl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide (PubChem CID 110977398) has the molecular formula C15H32IN5O and a molecular weight of 425.36 g/mol. Its IUPAC name is 1-[2-(4-acetylpiperazin-1-yl)ethyl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(4-acetylpiperazin-1-yl)ethyl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide
PubChem CID110977398
Molecular FormulaC15H32IN5O
Molecular Weight425.36 g/mol
Exact Mass425.17
IUPAC Name1-[2-(4-acetylpiperazin-1-yl)ethyl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide
SMILESC/N=C(\NCCC(C)C)NCCN1CCN(C(C)=O)CC1.I
InChIInChI=1S/C15H31N5O.HI/c1-13(2)5-6-17-15(16-4)18-7-8-19-9-11-20(12-10-19)14(3)21;/h13H,5-12H2,1-4H3,(H2,16,17,18);1H
InChIKeyMEERHSNRUGSIEP-UHFFFAOYSA-N
XLogP0.98
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.36
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-[2-(4-acetylpiperazin-1-yl)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109473412
1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-ethyl-2-(3-methylbutyl)guanidine;hydroiodide
CID 110977400
1-[2-(4-acetylpiperazin-1-yl)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
CID 109473413
1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-(cyclopropylmethyl)-2-methylguanidine
CID 111867850
tert-butyl 4-[3-[[N'-methyl-N-(3-methylbutyl)carbamimidoyl]amino]propyl]piperazine-1-carboxylate;hydroiodide
CID 110979190
2-methyl-1,3-bis(3-methylbutyl)guanidine;hydroiodide
CID 110978186
1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-[5-(diethylamino)pentan-2-yl]-2-methylguanidine
CID 110998063
2-methyl-1-(4-methylpentyl)-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111416788
tert-butyl 4-[2-[[N'-methyl-N-(2-methylpropyl)carbamimidoyl]amino]ethyl]piperazine-1-carboxylate;hydroiodide
CID 111181092
1-[2-[4-(cyclobutanecarbonyl)piperazin-1-yl]ethyl]-2-methyl-3-(5-methylhexan-2-yl)guanidine;hydroiodide
CID 111828674
2-methyl-1-(3-methylbutyl)-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine
CID 110977851
1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-(3-cyclohexylpropyl)-2-methylguanidine
CID 111947273

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-acetylpiperazin-1-yl)ethyl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide?
The IUPAC name of 1-[2-(4-acetylpiperazin-1-yl)ethyl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide (CID 110977398) is 1-[2-(4-acetylpiperazin-1-yl)ethyl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(4-acetylpiperazin-1-yl)ethyl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide?
The canonical SMILES for 1-[2-(4-acetylpiperazin-1-yl)ethyl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide is C/N=C(\NCCC(C)C)NCCN1CCN(C(C)=O)CC1.I.
What is the InChIKey of 1-[2-(4-acetylpiperazin-1-yl)ethyl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide?
The InChIKey is MEERHSNRUGSIEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H31N5O.HI/c1-13(2)5-6-17-15(16-4)18-7-8-19-9-11-20(12-10-19)14(3)21;/h13H,5-12H2,1-4H3,(H2,16,17,18);1H.
What are the key properties of 1-[2-(4-acetylpiperazin-1-yl)ethyl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide?
1-[2-(4-acetylpiperazin-1-yl)ethyl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide has a molecular weight of 425.36 g/mol, XLogP of 0.98, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-acetylpiperazin-1-yl)ethyl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide is sourced from PubChem (CID 110977398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).